5-[(2E,4E)-5-(6-Hydroxy-4-Oxo-2-Thioxo-1,2,3,4-Tetrahydro-5-Pyrimidinyl)-2,4-Pentadien-1-Ylidene]-2-Thioxodihydro-4,6(1H,5H)-Pyrimidinedione

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Properties Simple | Detailed

Formula C13H10N4O4S2++
IUPAC Name 5-[(2e,4e)-5-(4-hydroxy-6-oxo-2-thioxo-pyrimidin-5-yl)penta-2,4-dienylidene]-2-thioxo-hexahydropyrimidine-4,6-dione
Molecular Mass 350.373 g·mol−1
Heat of Formation -321.5 ± 16.7 kJ·mol−1
Dipole Moment 6.07 ± 1.08 D
Volume 371.61 Å 3
Surface Area 349.04 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -2.27 ± eV
Point Group Symmetry C1
Synonyms
  • 4,6(1h,5h)-pyrimidinedione, 5-(5-(hexahydro-4,6-dioxo-2-thioxo-5-pyrimidinyl)-2,4-pentadienylidene)dihydro-2-thioxo-
  • 5,5'-pentamethinylbis(2-thiobarbituric acid)
  • 5-(5-(hexahydro-4,6-dioxo-2-thioxopyrimidin-5-yl)-2,4-pentadienylidene)dihydro-2-thioxo-1h,5h-pyrimidine-4,6-dione
  • 5-[(2e,4e)-5-(4-hydroxy-6-keto-2-thioxo-3h-pyrimidin-5-yl)penta-2,4-dienylidene]-2-thioxo-hexahydropyrimidine-4,6-quinone
  • 5-[(2e,4e)-5-(4-hydroxy-6-oxo-2-thioxo-3h-pyrimidin-5-yl)penta-2,4-dienylidene]-2-thioxo-hexahydropyrimidine-4,6-dione
  • 5-[(2e,4e)-5-(4-hydroxy-6-oxo-2-thioxo-3h-pyrimidin-5-yl)penta-2,4-dienylidene]-2-thioxohexahydropyrimidine-4,6-dione
  • 5-[5-(4-hydroxy-6-keto-2-thioxo-3h-pyrimidin-5-yl)penta-2,4-dienylidene]-2-thioxo-hexahydropyrimidine-4,6-quinone
  • 5-[5-(4-hydroxy-6-oxo-2-sulfanylidene-3h-pyrimidin-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
  • 5-[5-(4-hydroxy-6-oxo-2-thioxo-3h-pyrimidin-5-yl)penta-2,4-dienylidene]-2-thioxo-hexahydropyrimidine-4,6-dione
  • 5-[5-(4-hydroxy-6-oxo-2-thioxo-3h-pyrimidin-5-yl)penta-2,4-dienylidene]-2-thioxohexahydropyrimidine-4,6-dione
  • cbdive_001052
CAS Number(s)
  • 147641-54-1
  • 153406-55-4
  • 164066-58-4
  • 63811-40-5
InChIKey VQEXRNPMSNIPEO-NRNIAZNESA-N
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